{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Fd3" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.785616 0 ] [ 0.25 0.25 0.535616 ] [ 0.714384 0 0 ] [ 0.785616 0.5 0 ] [ 0.75 0.75 0.964384 ] [ 0.75 0.535616 0.75 ] [ 0 0.5 0.785616 ] [ 0 0.714384 0 ] [ 0.964384 0.75 0.75 ] [ 0.035616 0.25 0.75 ] [ 0.5 0 0.214384 ] [ 0.25 0.464384 0.75 ] [ 0.5 0.285616 0.5 ] [ 0.25 0.75 0.035616 ] [ 0.714384 0.5 0.5 ] [ 0.785616 0 0.5 ] [ 0.75 0.25 0.464384 ] [ 0.75 0.035616 0.25 ] [ 0 0 0.285616 ] [ 0 0.214384 0.5 ] [ 0.964384 0.25 0.25 ] [ 0.035616 0.75 0.25 ] [ 0.5 0.5 0.714384 ] [ 0.25 0.964384 0.25 ] [ 0 0.785616 0.5 ] [ 0.75 0.25 0.035616 ] [ 0.214384 0 0.5 ] [ 0.285616 0.5 0.5 ] [ 0.25 0.75 0.464384 ] [ 0.25 0.535616 0.25 ] [ 0.5 0.5 0.285616 ] [ 0.5 0.714384 0.5 ] [ 0.464384 0.75 0.25 ] [ 0.535616 0.25 0.25 ] [ 0 0 0.714384 ] [ 0.75 0.464384 0.25 ] [ 0 0.285616 0 ] [ 0.75 0.75 0.535616 ] [ 0.214384 0.5 0 ] [ 0.285616 0 0 ] [ 0.25 0.25 0.964384 ] [ 0.25 0.035616 0.75 ] [ 0.5 0 0.785616 ] [ 0.5 0.214384 0 ] [ 0.464384 0.25 0.75 ] [ 0.535616 0.75 0.75 ] [ 0 0.5 0.214384 ] [ 0.75 0.964384 0.75 ] [ 0.875 0.375 0.625 ] [ 0.625 0.625 0.125 ] [ 0.875 0.125 0.875 ] [ 0.625 0.375 0.875 ] [ 0.875 0.875 0.125 ] [ 0.625 0.125 0.625 ] [ 0.875 0.625 0.375 ] [ 0.625 0.875 0.375 ] [ 0.375 0.375 0.125 ] [ 0.125 0.625 0.625 ] [ 0.375 0.125 0.375 ] [ 0.125 0.375 0.375 ] [ 0.375 0.875 0.625 ] [ 0.125 0.125 0.125 ] [ 0.375 0.625 0.875 ] [ 0.125 0.875 0.875 ] [ 0.595875 0.595875 0.904125 ] [ 0.904125 0.595875 0.595875 ] [ 0.904125 0.904125 0.904125 ] [ 0.095875 0.404125 0.595875 ] [ 0.654125 0.845875 0.154125 ] [ 0.845875 0.654125 0.154125 ] [ 0.845875 0.345875 0.845875 ] [ 0.154125 0.654125 0.845875 ] [ 0.595875 0.095875 0.404125 ] [ 0.904125 0.095875 0.095875 ] [ 0.904125 0.404125 0.404125 ] [ 0.095875 0.904125 0.095875 ] [ 0.654125 0.345875 0.654125 ] [ 0.845875 0.154125 0.654125 ] [ 0.845875 0.845875 0.345875 ] [ 0.154125 0.154125 0.345875 ] [ 0.095875 0.595875 0.404125 ] [ 0.404125 0.595875 0.095875 ] [ 0.404125 0.904125 0.404125 ] [ 0.595875 0.404125 0.095875 ] [ 0.154125 0.845875 0.654125 ] [ 0.345875 0.654125 0.654125 ] [ 0.345875 0.345875 0.345875 ] [ 0.654125 0.654125 0.345875 ] [ 0.095875 0.095875 0.904125 ] [ 0.404125 0.095875 0.595875 ] [ 0.404125 0.404125 0.904125 ] [ 0.595875 0.904125 0.595875 ] [ 0.154125 0.345875 0.154125 ] [ 0.345875 0.154125 0.154125 ] [ 0.345875 0.845875 0.845875 ] [ 0.654125 0.154125 0.845875 ] [ 0 0.5 0 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.75 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0.5 0 0 ] [ 0.25 0.25 0.75 ] [ 0.777045 0.356472 0.905537 ] [ 0.222955 0.643528 0.905537 ] [ 0.606472 0.655537 0.972955 ] [ 0.893528 0.655537 0.527045 ] [ 0.655537 0.527045 0.893528 ] [ 0.939048 0.560952 0.939048 ] [ 0.844463 0.972955 0.893528 ] [ 0.060952 0.560952 0.060952 ] [ 0.060952 0.439048 0.939048 ] [ 0.972955 0.606472 0.655537 ] [ 0.844463 0.527045 0.606472 ] [ 0.939048 0.439048 0.060952 ] [ 0.155537 0.472955 0.606472 ] [ 0.893528 0.844463 0.972955 ] [ 0.106472 0.344463 0.527045 ] [ 0.722955 0.856472 0.094463 ] [ 0.027045 0.393528 0.655537 ] [ 0.643528 0.905537 0.222955 ] [ 0.856472 0.405537 0.777045 ] [ 0.594463 0.777045 0.143528 ] [ 0.810952 0.810952 0.689048 ] [ 0.905537 0.722955 0.143528 ] [ 0.777045 0.643528 0.094463 ] [ 0.689048 0.810952 0.810952 ] [ 0.689048 0.689048 0.689048 ] [ 0.905537 0.277045 0.856472 ] [ 0.810952 0.689048 0.810952 ] [ 0.094463 0.722955 0.856472 ] [ 0.856472 0.594463 0.222955 ] [ 0.143528 0.594463 0.777045 ] [ 0.527045 0.606472 0.844463 ] [ 0.972955 0.893528 0.844463 ] [ 0.777045 0.856472 0.405537 ] [ 0.222955 0.143528 0.405537 ] [ 0.606472 0.155537 0.472955 ] [ 0.893528 0.155537 0.027045 ] [ 0.655537 0.027045 0.393528 ] [ 0.939048 0.060952 0.439048 ] [ 0.844463 0.472955 0.393528 ] [ 0.060952 0.060952 0.560952 ] [ 0.060952 0.939048 0.439048 ] [ 0.972955 0.106472 0.155537 ] [ 0.844463 0.027045 0.106472 ] [ 0.939048 0.939048 0.560952 ] [ 0.155537 0.972955 0.106472 ] [ 0.893528 0.344463 0.472955 ] [ 0.106472 0.844463 0.027045 ] [ 0.722955 0.356472 0.594463 ] [ 0.027045 0.893528 0.155537 ] [ 0.643528 0.405537 0.722955 ] [ 0.856472 0.905537 0.277045 ] [ 0.594463 0.277045 0.643528 ] [ 0.810952 0.310952 0.189048 ] [ 0.905537 0.222955 0.643528 ] [ 0.777045 0.143528 0.594463 ] [ 0.689048 0.310952 0.310952 ] [ 0.689048 0.189048 0.189048 ] [ 0.905537 0.777045 0.356472 ] [ 0.810952 0.189048 0.310952 ] [ 0.094463 0.222955 0.356472 ] [ 0.856472 0.094463 0.722955 ] [ 0.143528 0.094463 0.277045 ] [ 0.527045 0.106472 0.344463 ] [ 0.972955 0.393528 0.344463 ] [ 0.277045 0.356472 0.405537 ] [ 0.722955 0.643528 0.405537 ] [ 0.106472 0.655537 0.472955 ] [ 0.393528 0.655537 0.027045 ] [ 0.155537 0.527045 0.393528 ] [ 0.439048 0.560952 0.439048 ] [ 0.344463 0.972955 0.393528 ] [ 0.560952 0.560952 0.560952 ] [ 0.560952 0.439048 0.439048 ] [ 0.472955 0.606472 0.155537 ] [ 0.344463 0.527045 0.106472 ] [ 0.439048 0.439048 0.560952 ] [ 0.655537 0.472955 0.106472 ] [ 0.393528 0.844463 0.472955 ] [ 0.606472 0.344463 0.027045 ] [ 0.222955 0.856472 0.594463 ] [ 0.527045 0.393528 0.155537 ] [ 0.143528 0.905537 0.722955 ] [ 0.356472 0.405537 0.277045 ] [ 0.094463 0.777045 0.643528 ] [ 0.310952 0.810952 0.189048 ] [ 0.405537 0.722955 0.643528 ] [ 0.277045 0.643528 0.594463 ] [ 0.189048 0.810952 0.310952 ] [ 0.189048 0.689048 0.189048 ] [ 0.405537 0.277045 0.356472 ] [ 0.310952 0.689048 0.310952 ] [ 0.594463 0.722955 0.356472 ] [ 0.356472 0.594463 0.722955 ] [ 0.643528 0.594463 0.277045 ] [ 0.027045 0.606472 0.344463 ] [ 0.472955 0.893528 0.344463 ] [ 0.277045 0.856472 0.905537 ] [ 0.722955 0.143528 0.905537 ] [ 0.106472 0.155537 0.972955 ] [ 0.393528 0.155537 0.527045 ] [ 0.155537 0.027045 0.893528 ] [ 0.439048 0.060952 0.939048 ] [ 0.344463 0.472955 0.893528 ] [ 0.560952 0.060952 0.060952 ] [ 0.560952 0.939048 0.939048 ] [ 0.472955 0.106472 0.655537 ] [ 0.344463 0.027045 0.606472 ] [ 0.439048 0.939048 0.060952 ] [ 0.655537 0.972955 0.606472 ] [ 0.393528 0.344463 0.972955 ] [ 0.606472 0.844463 0.527045 ] [ 0.222955 0.356472 0.094463 ] [ 0.527045 0.893528 0.655537 ] [ 0.143528 0.405537 0.222955 ] [ 0.356472 0.905537 0.777045 ] [ 0.094463 0.277045 0.143528 ] [ 0.310952 0.310952 0.689048 ] [ 0.405537 0.222955 0.143528 ] [ 0.277045 0.143528 0.094463 ] [ 0.189048 0.310952 0.810952 ] [ 0.189048 0.189048 0.689048 ] [ 0.405537 0.777045 0.856472 ] [ 0.310952 0.189048 0.810952 ] [ 0.594463 0.222955 0.856472 ] [ 0.356472 0.094463 0.222955 ] [ 0.643528 0.094463 0.777045 ] [ 0.027045 0.106472 0.844463 ] [ 0.472955 0.393528 0.844463 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 14.18511204 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.657110250689656 "source-unit" "eV" } }